cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile

C9H15NO3S — CID 99997407

IUPACcis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
SMILESCOC[C@@]1(C#N)CC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C9H15NO3S/c1-13-7-9(6-10)4-3-8(5-9)14(2,11)12/h8H,3-5,7H2,1-2H3/t8-,9+/m1/s1
InChIKeyLODQMXIHNVYXAQ-BDAKNGLRSA-N
MW217.29 g/mol
LogP0.74
Rot. Bonds3

About cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile

cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile (PubChem CID 99997407) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
PubChem CID99997407
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namecis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
SMILESCOC[C@@]1(C#N)CC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C9H15NO3S/c1-13-7-9(6-10)4-3-8(5-9)14(2,11)12/h8H,3-5,7H2,1-2H3/t8-,9+/m1/s1
InChIKeyLODQMXIHNVYXAQ-BDAKNGLRSA-N
XLogP0.74
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997356
cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997353
trans-(1R,2R)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
CID 99998346
(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 99978488
3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514371
[(3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997590
(1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile
CID 99978418
cis-(1S,3S)-1-(aminomethyl)-3-methylsulfonylcyclopentan-1-amine
CID 99997527
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile
CID 166188442
1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390369
(1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile
CID 124675371
4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile
CID 104650527

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile?
The IUPAC name of cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile (CID 99997407) is cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile?
The canonical SMILES for cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile is COC[C@@]1(C#N)CC[C@@H](S(C)(=O)=O)C1.
What is the InChIKey of cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile?
The InChIKey is LODQMXIHNVYXAQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-13-7-9(6-10)4-3-8(5-9)14(2,11)12/h8H,3-5,7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile?
cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile has a molecular weight of 217.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile is sourced from PubChem (CID 99997407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).